4-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoic acid

Systemtic Name: 4-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoic acid Openeye Name: 4-[[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoic acid CAS Name: 4-[[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoic acid Traditional Name: 4-[[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]methyl]benzoic acid Formula: C19H18N4O3S MolecularWeight: 382.43622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3

Isomeric SMILES

CN1C(=NN=C1SCC(=O)NCC2=CC=C(C=C2)C(=O)O)C3=CC=CC=C3

InChI

InChI=1S/C19H18N4O3S/c1-23-17(14-5-3-2-4-6-14)21-22-19(23)27-12-16(24)20-11-13-7-9-15(10-8-13)18(25)26/h2-10H,11-12H2,1H3,(H,20,24)(H,25,26)